MMsINC Database Search


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MMsINC code: MMs01007742

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)Nc2ncccc12

InChI:

InChI=1/C17H14N4O2/c22-16-13-5-3-8-18-15(13)20-17(23)21(16)9-7-11-10-19-14-6-2-1-4-12(11)14/h1-6,8,10,19H,7,9H2,(H,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3775 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -3.0043	SlogP: 2.79327	Reactive groups: 0

Topological Properties
Globularity: 0.0168835	Sterimol/B1: 2.55721	Sterimol/B2: 2.7383	Sterimol/B3: 2.74953
Sterimol/B4: 7.01152	Sterimol/L: 16.6895

Surface and Volume Properties
Accessible surface: 527.266	Positive charged surface: 323.383	Negative charged surface: 199.163	Volume: 279.75
Hydrophobic surface: 363.999	Hydrophilic surface: 163.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.